N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C25H33FN4O3S — CID 24525568

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C)CC1
InChIInChI=1S/C25H33FN4O3S/c1-3-28-14-16-29(17-15-28)24-9-6-22(18-19(24)2)27-25(31)20-10-12-30(13-11-20)34(32,33)23-7-4-21(26)5-8-23/h4-9,18,20H,3,10-17H2,1-2H3,(H,27,31)
InChIKeyTUWZSWUZJSECPA-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.32
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 24525568) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID24525568
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C)CC1
InChIInChI=1S/C25H33FN4O3S/c1-3-28-14-16-29(17-15-28)24-9-6-22(18-19(24)2)27-25(31)20-10-12-30(13-11-20)34(32,33)23-7-4-21(26)5-8-23/h4-9,18,20H,3,10-17H2,1-2H3,(H,27,31)
InChIKeyTUWZSWUZJSECPA-UHFFFAOYSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
N-(4-chloro-3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55796487
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]cyclohex-3-ene-1-carboxamide
CID 24525499
N-(4-acetylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 4205224
N-(4-butylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 8025714
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-4-carboxamide
CID 24687006
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643649
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
1-(benzenesulfonyl)-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 30862286
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 24525568) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is TUWZSWUZJSECPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-3-28-14-16-29(17-15-28)24-9-6-22(18-19(24)2)27-25(31)20-10-12-30(13-11-20)34(32,33)23-7-4-21(26)5-8-23/h4-9,18,20H,3,10-17H2,1-2H3,(H,27,31).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24525568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).